[(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate

C53H53NO10 — CID 146299259

About [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate

[(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate (PubChem CID 146299259) has the molecular formula C53H53NO10 and a molecular weight of 864.00 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate.

Molecular Properties

• Compound Name: [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate
• PubChem CID: 146299259
• Molecular Formula: C53H53NO10
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.37
• IUPAC Name: [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate
• SMILES: Cc1cc(CC(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@H](CCC[C@]425)C3)c2c(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc(C)cc2c1
• InChI: InChI=1S/C53H53NO10/c1-27-18-32-19-28(2)21-34(25-42(58)62-39-10-8-31-23-40-53(60)15-12-37(56)49-51(53,45(31)47(39)64-49)16-17-54(40)26-29-5-6-29)43(32)33(20-27)24-41(57)61-38-9-7-30-22-35-4-3-13-50-44(30)46(38)63-48(50)36(55)11-14-52(35,50)59/h7-10,18-21,29,35,40,48-49,59-60H,3-6,11-17,22-26H2,1-2H3/t35-,40-,48+,49+,50+,51+,52-,53-/m1/s1
• InChIKey: VVDWMDFBSWMFGL-SUFCLQKYSA-N
• XLogP: 6.34
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate?

The IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate (CID 146299259) is [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate.

What is the SMILES notation for [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate?

The canonical SMILES for [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate is Cc1cc(CC(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@H](CCC[C@]425)C3)c2c(CC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc(C)cc2c1.

What is the InChIKey of [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate?

The InChIKey is VVDWMDFBSWMFGL-SUFCLQKYSA-N. The full InChI is InChI=1S/C53H53NO10/c1-27-18-32-19-28(2)21-34(25-42(58)62-39-10-8-31-23-40-53(60)15-12-37(56)49-51(53,45(31)47(39)64-49)16-17-54(40)26-29-5-6-29)43(32)33(20-27)24-41(57)61-38-9-7-30-22-35-4-3-13-50-44(30)46(38)63-48(50)36(55)11-14-52(35,50)59/h7-10,18-21,29,35,40,48-49,59-60H,3-6,11-17,22-26H2,1-2H3/t35-,40-,48+,49+,50+,51+,52-,53-/m1/s1.

What are the key properties of [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate?

[(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate has a molecular weight of 864.00 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,13R,17R)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethylnaphthalen-1-yl]acetate is sourced from PubChem (CID 146299259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).